{5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methyl 2,2-dichloroacetate CAS 318239-60-0
| CAS No. | 318239-60-0 |
| Molecular Formula | C14H10Cl3F3N2O2S |
| Molecular Weight | 433.66 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
{5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methyl 2,2-dichloroacetate (CAS 318239-60-0), molecular formula C14H10Cl3F3N2O2S and molecular weight 433.66 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, {5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methyl 2,2-dichloroacetate (C14H10Cl3F3N2O2S) contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 8.0, corresponding to approximately 8 ring(s) or double-bond equivalent(s). With a molecular weight of 433.66 g/mol, it falls into the moderately-high-molecular-weight range. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C14H10Cl3F3N2O2S |
| Molecular Weight | 433.66 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 8.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 2 |
| Sulfur Atoms | 1 |
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Recommended Standards
- (S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-2-oxazoline (S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-4,5-dihydro-oxazole 218460-00-5 (CAS 218460-00-5)
- Rimegepant Impurity 147 (CAS CATO-C4X-2487147)
- 4-Chloro-6-iodo-7-(p-tolylsulfonyl)pyrrolo[2,3-d]pyrimidine (CAS 479633-70-0)
- Disperse Brown 1 (CAS 23355-64-8)
- 2-(2-Ethyl-1H-pyrrol-1-yl)acetic acid (CAS 153396-82-8)
- N,N,N,N-Tetrabutylmalonamide (CAS 14287-98-0)
- 3-(3-((2-((4-Fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid (CAS 881433-21-2)
- Hydrazine, [(2-nitrophenyl)methyl]-, hcl (CAS 237064-56-1)
- 3β,5β-Tetrahydro Cortisone 3,21-Diacetate (CAS 4003-93-4)
- methyl 3-(acetylsulfanyl)-2-methylbutanoate (CAS 1221397-61-0)
- Methyl 3-((4-methylpiperazin-1-yl)methyl)benzoate (CAS 658689-29-3)
- 1-(5,6-Dichloropyridine-3-carbonyl)pyrrolidine-2-carboxamide (CAS 1132702-40-9)
- 2-Bromo-1H-indole-3-carboxylic acid (CAS 1290035-13-0)
- Semaglutide impurity 210 (CAS CATO-C4X-2226210)
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